cyanatomethylsulfanyl cyanate

C3H2N2O2S — CID 87602841

IUPACcyanatomethylsulfanyl cyanate
SMILESN#COCSOC#N
InChIInChI=1S/C3H2N2O2S/c4-1-6-3-8-7-2-5/h3H2
InChIKeyWTHXEKDLBOQXAD-UHFFFAOYSA-N
MW130.13 g/mol
LogP0.59
Rot. Bonds3

About cyanatomethylsulfanyl cyanate

cyanatomethylsulfanyl cyanate (PubChem CID 87602841) has the molecular formula C3H2N2O2S and a molecular weight of 130.13 g/mol. Its IUPAC name is cyanatomethylsulfanyl cyanate.

Molecular Properties

Compound Namecyanatomethylsulfanyl cyanate
PubChem CID87602841
Molecular FormulaC3H2N2O2S
Molecular Weight130.13 g/mol
Exact Mass129.98
IUPAC Namecyanatomethylsulfanyl cyanate
SMILESN#COCSOC#N
InChIInChI=1S/C3H2N2O2S/c4-1-6-3-8-7-2-5/h3H2
InChIKeyWTHXEKDLBOQXAD-UHFFFAOYSA-N
XLogP0.59
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.13
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cyanatosulfanyl cyanate
CID 54444276
azane;cyanatosulfanyl cyanate
CID 88610556
ethyl cyanate;methane
CID 157371162
2-[4-(aziridin-1-ylmethyl)phenyl]ethylsulfanyl cyanate;ethane
CID 143641044
2-ethylsulfanylethyl cyanate
CID 23331214
2-(2-butoxyethoxy)ethyl cyanate
CID 141333392
[5-[[5-(cyanatomethyl)furan-2-yl]methyl]furan-2-yl]methyl cyanate
CID 146644686
[2-(cyanatomethyl)phenyl]methyl cyanate
CID 19049693
2,2-dimethylpentyl cyanate
CID 87579409
(6-cyanato-2,2,4-trimethylhexyl) cyanate
CID 129035414
2-triethoxysilylethyl cyanate
CID 3023809
2-hydroperoxysulfanylacetonitrile;rutherfordium
CID 58858638

Frequently Asked Questions

What is the IUPAC name of cyanatomethylsulfanyl cyanate?
The IUPAC name of cyanatomethylsulfanyl cyanate (CID 87602841) is cyanatomethylsulfanyl cyanate.
What is the SMILES notation for cyanatomethylsulfanyl cyanate?
The canonical SMILES for cyanatomethylsulfanyl cyanate is N#COCSOC#N.
What is the InChIKey of cyanatomethylsulfanyl cyanate?
The InChIKey is WTHXEKDLBOQXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2N2O2S/c4-1-6-3-8-7-2-5/h3H2.
What are the key properties of cyanatomethylsulfanyl cyanate?
cyanatomethylsulfanyl cyanate has a molecular weight of 130.13 g/mol, XLogP of 0.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanatomethylsulfanyl cyanate is sourced from PubChem (CID 87602841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).